(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C20H19NO4S — CID 7186785

IUPAC(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(SC)cc2)ccc1OCC#N
InChIInChI=1S/C20H19NO4S/c1-23-19-13-15(5-9-18(19)24-12-11-21)6-10-20(22)25-14-16-3-7-17(26-2)8-4-16/h3-10,13H,12,14H2,1-2H3/b10-6+
InChIKeyMCYHNEYZVGXNJN-UXBLZVDNSA-N
MW369.44 g/mol
LogP4.08
Rot. Bonds8

About (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7186785) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7186785
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(SC)cc2)ccc1OCC#N
InChIInChI=1S/C20H19NO4S/c1-23-19-13-15(5-9-18(19)24-12-11-21)6-10-20(22)25-14-16-3-7-17(26-2)8-4-16/h3-10,13H,12,14H2,1-2H3/b10-6+
InChIKeyMCYHNEYZVGXNJN-UXBLZVDNSA-N
XLogP4.08
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7704974
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(2-bromo-4-fluorophenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42489201
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 16570099
(2-morpholin-4-yl-2-oxoethyl) 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3968128

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7186785) is (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2ccc(SC)cc2)ccc1OCC#N.
What is the InChIKey of (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is MCYHNEYZVGXNJN-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-23-19-13-15(5-9-18(19)24-12-11-21)6-10-20(22)25-14-16-3-7-17(26-2)8-4-16/h3-10,13H,12,14H2,1-2H3/b10-6+.
What are the key properties of (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7186785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).